BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7G

Number of entries in BioLiP:

Chemical formula:

C21 H34 F3 N5 O4

InChI:

InChI=1S/C21H34F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h10-15,25H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/b25-10+/t12-,13-,14-,15+/m0/s1

InChIKey:

UQLZNORHIDZONY-GPRSWPIFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N
CACTVS 3.385	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NC(=O)C(F)(F)F

Name:

(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).